Input 07-sic.01-gs.inp
Commits >
Commit b7dcc99023940be2b83de00317ffa33e598f3f55 >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -2.079710688000000e+01 | -2.079684332000000e+01 | 2.940000000000000e-04 | -2.635600000004956e-04 | PASS |
| Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -5.357652740000000e+00 | -5.357531500000000e+00 | 1.350000000000000e-04 | -1.212399999994673e-04 | PASS |
| Hartree energy | 1.803613487000000e+01 | 1.803583342000000e+01 | 3.340000000000000e-04 | 3.014500000020348e-04 | PASS |
| Int[n*v_xc] | -5.879622170000000e+00 | -5.879242529999999e+00 | 4.370000000000000e-04 | -3.796400000011246e-04 | PASS |
| Exchange energy | -3.282941440000000e+00 | -3.282713600000000e+00 | 2.540000000000000e-04 | -2.278399999999792e-04 | PASS |
| Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 7.815912580000000e+00 | 7.815781420000000e+00 | 1.470000000000000e-04 | 1.311600000004631e-04 | PASS |
| External energy | -4.336621142000000e+01 | -4.336579996000000e+01 | 4.570000000000000e-04 | -4.114599999951452e-04 | PASS |
| Eigenvalue 1 | -1.051629000000000e+00 | -1.051616000000000e+00 | 1.430000000000000e-05 | -1.300000000004076e-05 | PASS |
| Eigenvalue 2 | -5.424080000000000e-01 | -5.424040000000000e-01 | 2.710000000000000e-05 | -4.000000000004000e-06 | PASS |
| Eigenvalue 3 | -5.424010000000000e-01 | -5.423710000000000e-01 | 3.300000000000000e-05 | -2.999999999997449e-05 | PASS |
| Eigenvalue 4 | -5.423890000000000e-01 | -5.423660000000000e-01 | 2.710000000000000e-05 | -2.299999999999525e-05 | PASS |